Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study
Liyong Xin, Chao Liu, Yang Liu, Erguang Huo, Qibin Li, Xurong Wang, Qinglin Cheng
Topics & Concepts
NeopentaneIsopentaneChemistryCyclopentaneIsobutaneReaxFFToluenePhotochemistryHydrocarbonBond cleavageAlkaneThermal decompositionHomolysisPyrolysisComputational chemistryRadicalPhysical chemistryOrganic chemistryMoleculeCatalysisHydrogen bondHeat transfer and supercritical fluidsEnergetic Materials and CombustionFree Radicals and Antioxidants